5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid

C₃₂H₃₄FNO₂ — CID 141168377

About 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid (PubChem CID 141168377) has the molecular formula C₃₂H₃₄FNO₂ and a molecular weight of 483.63 g/mol. Its IUPAC name is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid
• PubChem CID: 141168377
• Molecular Formula: C₃₂H₃₄FNO₂
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.26
• IUPAC Name: 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid
• SMILES: CCCCc1ccc(C#Cc2ccc(CN(C=CC(C)(C)C)c3ccc(F)c(C(=O)O)c3)cc2)cc1
• InChI: InChI=1S/C32H34FNO2/c1-5-6-7-24-8-10-25(11-9-24)12-13-26-14-16-27(17-15-26)23-34(21-20-32(2,3)4)28-18-19-30(33)29(22-28)31(35)36/h8-11,14-22H,5-7,23H2,1-4H3,(H,35,36)
• InChIKey: SMDBYCPUUCWCAX-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.63
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid?

The IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid (CID 141168377) is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid?

The canonical SMILES for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid is CCCCc1ccc(C#Cc2ccc(CN(C=CC(C)(C)C)c3ccc(F)c(C(=O)O)c3)cc2)cc1.

What is the InChIKey of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid?

The InChIKey is SMDBYCPUUCWCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FNO2/c1-5-6-7-24-8-10-25(11-9-24)12-13-26-14-16-27(17-15-26)23-34(21-20-32(2,3)4)28-18-19-30(33)29(22-28)31(35)36/h8-11,14-22H,5-7,23H2,1-4H3,(H,35,36).

What are the key properties of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid?

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid has a molecular weight of 483.63 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 141168377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141168377 — identifiers, structure, computed properties (public domain)

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